%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/octanol/CONF124/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization mandestrobin CONF124 octanol 0 1 O -1.0536376372 -1.0825556148 0.2002414274 O 1.0032861769 0.4349644736 -1.4060383712 O 3.0695607737 1.5475152484 1.2290643099 N 1.4008052413 2.5423387420 0.0801523827 C 2.1945670731 -0.9745363334 0.1910331661 C 1.1455257715 -1.4137003656 1.0102966866 C 2.1373200514 0.3217668103 -0.5928614173 C -0.1272820199 -0.6357595478 1.1800902987 C 3.3391456594 -1.7552511468 0.0815977108 C 1.2781007236 -2.6202058411 1.6892967880 C -2.0857586651 -0.2819652019 -0.1441697467 C 2.2339210125 1.5333144370 0.3348855733 C -2.8630103824 -0.7312056152 -1.2250295687 C 3.4626580580 -2.9551363128 0.7672216759 C 2.4252722874 -3.3920605894 1.5741374719 C -2.3939905989 0.9078345153 0.5027749494 C -3.4593329208 1.7017921302 0.0740739452 C -3.9174886881 0.0684336214 -1.6333719433 C -4.2166362341 1.2734493336 -1.0048683823 C -2.5558683655 -2.0332543379 -1.9012500720 C -3.7523181627 2.9934395927 0.7775913083 C 1.0149289182 -0.4197495748 -2.5265015966 C 1.3710211865 3.7428864435 0.8798515919 H 3.0474190875 0.3694934919 -1.2124035285 H -0.5385901740 -0.8033084559 2.1806397169 H 0.0499958282 0.4360799126 1.0886711958 H 4.1500996679 -1.4182147315 -0.5530699365 H 0.4696601580 -2.9565061325 2.3280213692 H 4.3649994442 -3.5445347865 0.6681293290 H 2.5070231312 -4.3263695997 2.1142606179 H -1.8202732958 1.2411824643 1.3587139170 H -4.5244670174 -0.2577535674 -2.4702196208 H -5.0474140383 1.8713991907 -1.3579413924 H -3.2487486250 -2.2106231610 -2.7228319731 H -2.6377725372 -2.8790254572 -1.2148993301 H -1.5447093686 -2.0578654482 -2.3132025233 H 0.7150482776 2.4261023143 -0.6487187146 H -3.8695203751 2.8468306507 1.8522622408 H -2.9411210255 3.7118050556 0.6421691771 H -4.6654319470 3.4548208157 0.4036402292 H 0.1218093560 -0.2034756770 -3.1106017088 H 1.8931485168 -0.2430148814 -3.1574047145 H 1.0027116221 -1.4774994293 -2.2471414096 H 0.7409944273 4.4756626040 0.3827302000 H 0.9634438267 3.5598135570 1.8749750054 H 2.3669353901 4.1702903880 0.9895383074 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/octanol/CONF124/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction mandestrobin CONF124 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/octanol/CONF124/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum mandestrobin CONF124 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/octanol/CONF124/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point mandestrobin CONF124 octanol 0 1